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Author SHA1 Message Date
spigafi 45316f1447 PRINT transformed in WRITE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11770 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-28 21:19:09 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
spigafi bb0761a565 Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11748 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 20:24:28 +00:00
giannozz 0a9b37f8cf Wrapper flush_unit extended to nag compiler. Next step: replace wrapper with 
standard F2003 call FLUSH


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11745 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 06:12:49 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz 6e64c07d0f This should also be needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11743 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:17:41 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
paulatto 00c04cc19f Routine was falsely returning true when an empty string was provided. 
The reason is that when two string of different length are compared they are first truncated to the length of the shorter one.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11718 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-07 09:37:32 +00:00
giannozz d45f9cb84a cell_dofree='2dshape' wasn't working as expected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11679 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-18 08:23:25 +00:00
dalcorso c425c62af2 Added a b unique monoclinic lattice ibrav=-13 and one base (A) centered 
orthorhombic lattice (ibrav=91). Contributed by F. Zadra.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11105 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-29 08:34:14 +00:00
thonhauser 1d26488240 Implemented vdW-DF-cx from K. Berland and P. Hyldgaard in Modules/funct.f90 and flib/functionals.f90 - see PRB 89, 035412 (2014) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11102 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-26 21:41:11 +00:00
giannozz c1b72fa44f Added TB09 functional, from libxc, courtesy of Eric Germaneau. 
Added two small files from libxc. Compile with -D__LIBXC, link with libxc:
-L/dir/where/libxc/is -lxcf90 -lxc
User guides updated with a reshuffling of names: contributors to all of QE
(in particular, most functionals) are listed in the user guide of QE and
not in the one of PW. make.depend updated

This is just to avoid that the work done is lost. It should be a first step 
towards better organization of XC functionals. We should seriously consider
one of the following options:
1. move to libxc, getting rid of all duplicated functionals, keeping only
   those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
   can be used). This may require serious restructuring work in our XC
   functional (il-)logic, that has become clumsy, obscure and redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-08 10:57:02 +00:00
giannozz 2b20ce53d4 Removed some tabulators 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11039 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-10 08:06:17 +00:00
giannozz 6216666a22 Correct spelling is "length", not "lenght" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10987 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-19 19:43:47 +00:00
giannozz 0a4b6205ab Test on xml input file wasn't working as expected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10919 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-06 19:48:11 +00:00
giannozz b95d77d6c7 First attempt to include new functionals contributed by Ikutaro Hamada. 
If I understand correctly: vdw-DF4 and optB86b-vdW are the same; there 
are two implementations of Becke 86, one in b86b and one in becke86b;
two implementation of optimized Becke 86, one in pbex and one in b86b.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10838 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-02 16:21:34 +00:00
giannozz 13a55144da Added Engel-Vosko XC, courtesy of Guido Roma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10800 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-13 17:37:20 +00:00
giannozz 1d385beca9 SOGGA wasn't really working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10656 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-02 18:54:17 +00:00
giannozz 3b294825c2 Added new vdw-DF functionals, labelled vdw-DF3 and vdW-DF4, by Klimes et al. 
Contributed by Guido Roma. Still untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10583 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 17:46:39 +00:00
ccavazzoni eabe5f67fd - commit of the latest Axel patch 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10533 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 22:28:12 +00:00
dalcorso 49690bc820 Some change to the logic of generate_k_along_lines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:24:27 +00:00
aoterodelaroza 2a6b38c368 Added PW86 (unrevised, PRB 33, 8800 (1986)) and B86B (JCP 85 (1986) 
7184) exchange functionals. 'pw86pbe' and 'b86bpbe' are shorthand for
pw86 exchange + pbe correlation and b86b exchange + pbe
correlation. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10454 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-17 01:34:16 +00:00
sjoshua 9d7e462e0e new hybrid functional gau-pbe is added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10228 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 11:55:59 +00:00
giannozz 1e87110327 Poor-man parallelization on atoms of some terms in Hubbard contribution to 
force - surprising useful when there are hundreds of Hubbard atoms


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10200 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 11:33:04 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
dalcorso 1c5ee82018 Added the possibility to give a list of q points in phonon input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9990 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 10:35:12 +00:00
giannozz 8d6bdd1d33 Remove blanks at the beginning of directory names. The presence of a white 
space at the beginning of "pseudo_dir" was causing a funny MD5 hash,
because C function fopen didin't like it and couldn't open the file 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9979 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-16 18:02:54 +00:00
giannozz 9be6f7c79c Added note about case ibrav=-5 as suggested by Giovanni Pizzi and Andrea 
Cepellotti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9952 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 16:40:14 +00:00
giannozz 2d58494592 1) Routine "read_input_file" modified so that it accepts the input file name 
as an argument instead of reading it from command line. Input file name is
   read instead from command line at startup by mp_startup. 
2) Removed #ifdef __MPI before mp_startup (command line must be read in serial 
   execution as well)
3) Replaced calls to lower-level routines read_namelists, read_cards etc by a
   call to read_input_file in NEB
4) Unused routines removed
Note that the above changes affect only pw.x, cp.x, neb.x; in all other cases,
mp_startup is not executed in serial case (will be fixed sooner or later) and
the command line is still read (by a different routine) at a later stage.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9919 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-02 21:12:16 +00:00
giannozz b6fa893c20 Unused routines removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9881 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-28 17:45:47 +00:00
giannozz fac96b9402 Added As 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9880 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-28 17:44:26 +00:00
giannozz 2e7ac5706b Misc I/O problems: some versions of gfortran still do not like iargc 
declared as external; a file is accepted as xml if it ends with .xml
or .XML. What is the usage of "attr" by the way?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9865 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-25 13:25:30 +00:00
giannozz c6c82dc0f5 No need any longer for g95 special case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9833 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-21 21:45:52 +00:00
spigafi 2239d9e10b PGI needs iargc properly decalred. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9824 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-21 08:41:12 +00:00
giannozz 632047ae09 Parsing of command-line options in neb partly merged with the rest of the code, 
simplified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9823 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-20 21:02:07 +00:00
giannozz 652f460dfa There is no reason to have command-line options so looooong. I have introduced 
a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 21:52:32 +00:00
giannozz b5b42e892c Safer test: accepts anything starting with <?xml ... > or <xml> in 
lowercase or capital letters as valid xml file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9774 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-15 20:07:39 +00:00
giannozz 1dfc944014 "smarter" xml check introduced yesterday wasn't working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9766 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-09 21:35:35 +00:00
giannozz 6dc558d2d6 Subroutine test_input_file converted to function, makes a more careful check 
whether a file is xml or not; cleanup pf neb.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9761 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-08 21:14:37 +00:00
giannozz fef27547bb Mistake in the new functional pbeq2d 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9424 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 17:01:06 +00:00
giannozz 30cd3a76b0 Minor cleanup; integration routine prepared for dealing with even 
number of grid point (still commented out). I think we should figure 
out which integration routine is the best and stick to it: there are
two simpson-style routines that yield slightly different results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9416 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 15:36:39 +00:00
giannozz 866702e9bf Minor changes: source "normalization", documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9411 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 20:19:51 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
riccardo 11e6ab0b2a New definition of rPW86 functional, where the LDA part has been removed 
from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:14:29 +00:00
dalcorso 33b724aac3 Atomic weights updated to element 109. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9239 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 13:23:05 +00:00
giannozz 54da68f234 List of elements extended to element 109 (now you can study Meitnerium-Hassium 
alloys)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9169 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 08:49:53 +00:00
giannozz 359f01fc56 First attempt to write the input data for generation into the 
pseudopotential file - sems to work 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:10:45 +00:00
giannozz dbe8fdcf3c New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia 
Chiodo - untested for now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:54:48 +00:00
ccavazzoni 3072a444e0 - yet another communicator, between images and pools, to parallelize 
over perturbations in linear response codes like recomb
  Contributed by Marco Govoni



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9035 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:46:17 +00:00
giannozz de7b82c60c makedeps.sh wasn't working as expected, make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:34:00 +00:00